ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C22H22N2O5 — CID 113188992

IUPACethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(C(C)=O)cc2)C1
InChIInChI=1S/C22H22N2O5/c1-3-29-22(28)18-6-4-5-7-19(18)23-21(27)16-12-20(26)24(13-16)17-10-8-15(9-11-17)14(2)25/h4-11,16H,3,12-13H2,1-2H3,(H,23,27)
InChIKeyMFHOJYCXEHUDBP-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.06
Rot. Bonds6

About ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 113188992) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID113188992
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Nameethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(C(C)=O)cc2)C1
InChIInChI=1S/C22H22N2O5/c1-3-29-22(28)18-6-4-5-7-19(18)23-21(27)16-12-20(26)24(13-16)17-10-8-15(9-11-17)14(2)25/h4-11,16H,3,12-13H2,1-2H3,(H,23,27)
InChIKeyMFHOJYCXEHUDBP-UHFFFAOYSA-N
XLogP3.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]benzoate
CID 1251465
ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 40655624
ethyl 4-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113188983
ethyl 2-[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113186501
methyl 2-[[1-(4-acetamidophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 17120097
(3S)-N-(2-carbamoylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7425511
ethyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9395534
ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 17082543
methyl 4-[4-[(4-acetylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189487
(3S)-N-[2-(tert-butylcarbamoyl)phenyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9390159
ethyl 2-[[(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9365051
(3R)-N-[2-(cyclopropylcarbamoyl)phenyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26905657

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 113188992) is ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(C(C)=O)cc2)C1.
What is the InChIKey of ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is MFHOJYCXEHUDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-29-22(28)18-6-4-5-7-19(18)23-21(27)16-12-20(26)24(13-16)17-10-8-15(9-11-17)14(2)25/h4-11,16H,3,12-13H2,1-2H3,(H,23,27).
What are the key properties of ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 394.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 113188992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).